Paul Jakob Jägerfeld, Dr. Hendrik Gossler, Johannes Riedel, Dr. Sofia Angeli, Dr. Yuemin Wang, Dr. Sarah Bernart, Dr. Jelena Jelic, Prof. Dr. Felix Studt, Prof. Dr. Olaf Deutschmann
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引用次数: 0
摘要
密度泛函理论（DFT）的发展使得计算扩展异相催化剂表面吸附物的振动频率和峰值强度成为可能。然而，由于物理效应和仪器限制，在实验红外光谱中自然出现的峰展宽通常不是量子力学建模方法的一部分。本文在CaRMeN平台上提出了一个新的用户友好的应用程序CaRIn (Catalysis Research with Infrared Spectroscopy)，其中的峰宽可以用高斯函数来近似。峰展宽可以实时调整，并与实验光谱和其他模拟光谱进行比较。该应用程序集成了不同光谱的更好的视觉可比性和光谱数据库的功能，以提高工作效率。
A Combined Infrared Spectroscopy Database and Analysis Tool
The advances in density functional theory (DFT) made it possible to calculate the vibrational frequencies and peak intensities of adsorbates on extended heterogeneous catalyst surfaces. However, the peak broadening that naturally appears in experimental infrared spectra due to physical effects and instrumental limitations is usually not part of the quantum mechanical modeling method. Here, a new user-friendly application, CaRIn (Catalysis Research with Infrared Spectroscopy), within the CaRMeN platform is proposed, in which the peak width can be approximated by means of Gaussian functions. The peak broadening can be adjusted in real time and compared to both experimental and other simulated spectra. The application integrates functionality for better visual comparability of different spectra and a database of spectra to enhance workflow efficiency.
期刊介绍：
Die Chemie Ingenieur Technik ist die wohl angesehenste deutschsprachige Zeitschrift für Verfahrensingenieure, technische Chemiker, Apparatebauer und Biotechnologen. Als Fachorgan von DECHEMA, GDCh und VDI-GVC gilt sie als das unverzichtbare Forum für den Erfahrungsaustausch zwischen Forschern und Anwendern aus Industrie, Forschung und Entwicklung. Wissenschaftlicher Fortschritt und Praxisnähe: Eine Kombination, die es nur in der CIT gibt!
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